USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 142:sc= -0.363 (180deg=-0.501) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -44:sc= 0.846 USER MOD Single : A 6 SER OG : rot -99:sc= -1.41! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 150:sc= -2.34 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 17 THR OG1 : rot -170:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 0.0808 (180deg=0.0572) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.834 K(o=0.83,f=-3.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.53! C(o=-2.5!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.587 1.897 -6.814 1.00 1.00 N ATOM 2 CA VAL A 1 -10.408 2.220 -5.375 1.00 1.00 C ATOM 3 C VAL A 1 -8.941 2.472 -5.047 1.00 1.00 C ATOM 4 O VAL A 1 -8.056 1.773 -5.539 1.00 1.00 O ATOM 5 CB VAL A 1 -10.931 1.082 -4.477 1.00 1.00 C ATOM 6 CG1 VAL A 1 -12.447 1.001 -4.545 1.00 1.00 C ATOM 7 CG2 VAL A 1 -10.300 -0.244 -4.876 1.00 1.00 C ATOM 0 H1 VAL A 1 -11.317 1.163 -6.917 1.00 1.00 H new ATOM 0 H2 VAL A 1 -10.881 2.752 -7.328 1.00 1.00 H new ATOM 0 H3 VAL A 1 -9.689 1.549 -7.206 1.00 1.00 H new ATOM 0 HA VAL A 1 -10.983 3.125 -5.180 1.00 1.00 H new ATOM 0 HB VAL A 1 -10.649 1.298 -3.446 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -12.797 0.192 -3.904 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -12.877 1.944 -4.207 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -12.755 0.810 -5.573 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -10.681 -1.037 -4.232 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -10.550 -0.468 -5.913 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -9.217 -0.178 -4.770 1.00 1.00 H new ATOM 19 N SER A 2 -8.690 3.476 -4.213 1.00 1.00 N ATOM 20 CA SER A 2 -7.329 3.821 -3.820 1.00 1.00 C ATOM 21 C SER A 2 -7.329 4.951 -2.795 1.00 1.00 C ATOM 22 O SER A 2 -8.101 5.904 -2.905 1.00 1.00 O ATOM 23 CB SER A 2 -6.509 4.229 -5.045 1.00 1.00 C ATOM 24 OG SER A 2 -6.772 5.572 -5.411 1.00 1.00 O ATOM 0 H SER A 2 -9.411 4.065 -3.796 1.00 1.00 H new ATOM 0 HA SER A 2 -6.875 2.941 -3.365 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.447 4.108 -4.832 1.00 1.00 H new ATOM 0 HB3 SER A 2 -6.744 3.569 -5.880 1.00 1.00 H new ATOM 0 HG SER A 2 -6.234 5.809 -6.195 1.00 1.00 H new ATOM 30 N CYS A 3 -6.458 4.838 -1.798 1.00 1.00 N ATOM 31 CA CYS A 3 -6.357 5.850 -0.753 1.00 1.00 C ATOM 32 C CYS A 3 -5.532 7.042 -1.227 1.00 1.00 C ATOM 33 O CYS A 3 -4.938 7.009 -2.305 1.00 1.00 O ATOM 34 CB CYS A 3 -5.730 5.252 0.508 1.00 1.00 C ATOM 35 SG CYS A 3 -6.388 3.615 0.965 1.00 1.00 S ATOM 0 H CYS A 3 -5.812 4.056 -1.692 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.364 6.197 -0.521 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.653 5.170 0.361 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.887 5.939 1.339 1.00 1.00 H new ATOM 40 N THR A 4 -5.500 8.093 -0.415 1.00 1.00 N ATOM 41 CA THR A 4 -4.747 9.296 -0.752 1.00 1.00 C ATOM 42 C THR A 4 -4.630 10.217 0.459 1.00 1.00 C ATOM 43 O THR A 4 -4.619 11.441 0.322 1.00 1.00 O ATOM 44 CB THR A 4 -5.420 10.037 -1.908 1.00 1.00 C ATOM 45 OG1 THR A 4 -4.645 11.156 -2.304 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.809 10.536 -1.573 1.00 1.00 C ATOM 0 H THR A 4 -5.986 8.137 0.481 1.00 1.00 H new ATOM 0 HA THR A 4 -3.745 8.996 -1.058 1.00 1.00 H new ATOM 0 HB THR A 4 -5.500 9.306 -2.712 1.00 1.00 H new ATOM 0 HG1 THR A 4 -4.335 11.637 -1.509 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.228 11.052 -2.437 1.00 1.00 H new ATOM 0 HG22 THR A 4 -7.446 9.691 -1.311 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.755 11.225 -0.730 1.00 1.00 H new ATOM 54 N GLY A 5 -4.541 9.620 1.643 1.00 1.00 N ATOM 55 CA GLY A 5 -4.426 10.399 2.861 1.00 1.00 C ATOM 56 C GLY A 5 -4.653 9.563 4.105 1.00 1.00 C ATOM 57 O GLY A 5 -3.768 8.820 4.532 1.00 1.00 O ATOM 0 H GLY A 5 -4.547 8.609 1.780 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -3.436 10.852 2.907 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -5.149 11.214 2.837 1.00 1.00 H new ATOM 61 N SER A 6 -5.841 9.683 4.687 1.00 1.00 N ATOM 62 CA SER A 6 -6.182 8.929 5.889 1.00 1.00 C ATOM 63 C SER A 6 -5.221 9.262 7.027 1.00 1.00 C ATOM 64 O SER A 6 -4.903 10.427 7.272 1.00 1.00 O ATOM 65 CB SER A 6 -6.176 7.419 5.581 1.00 1.00 C ATOM 66 OG SER A 6 -5.538 6.658 6.589 1.00 1.00 O ATOM 0 H SER A 6 -6.584 10.294 4.347 1.00 1.00 H new ATOM 0 HA SER A 6 -7.184 9.212 6.210 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.203 7.072 5.465 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.672 7.249 4.629 1.00 1.00 H new ATOM 0 HG SER A 6 -4.621 6.451 6.312 1.00 1.00 H new ATOM 72 N LYS A 7 -4.765 8.230 7.711 1.00 1.00 N ATOM 73 CA LYS A 7 -3.839 8.386 8.826 1.00 1.00 C ATOM 74 C LYS A 7 -2.412 8.069 8.393 1.00 1.00 C ATOM 75 O LYS A 7 -1.605 7.582 9.184 1.00 1.00 O ATOM 76 CB LYS A 7 -4.246 7.477 9.987 1.00 1.00 C ATOM 77 CG LYS A 7 -5.328 8.069 10.874 1.00 1.00 C ATOM 78 CD LYS A 7 -6.708 7.569 10.480 1.00 1.00 C ATOM 79 CE LYS A 7 -7.195 8.227 9.200 1.00 1.00 C ATOM 80 NZ LYS A 7 -8.669 8.433 9.207 1.00 1.00 N ATOM 0 H LYS A 7 -5.022 7.263 7.514 1.00 1.00 H new ATOM 0 HA LYS A 7 -3.879 9.424 9.157 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.597 6.526 9.587 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -3.367 7.263 10.595 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.129 7.810 11.914 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -5.301 9.157 10.806 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.680 6.488 10.346 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.413 7.772 11.286 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.695 9.187 9.073 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.919 7.608 8.346 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -8.961 8.884 8.316 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -9.147 7.515 9.303 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -8.930 9.045 10.007 1.00 1.00 H new ATOM 94 N ASP A 8 -2.111 8.345 7.127 1.00 1.00 N ATOM 95 CA ASP A 8 -0.783 8.089 6.575 1.00 1.00 C ATOM 96 C ASP A 8 -0.528 6.590 6.461 1.00 1.00 C ATOM 97 O ASP A 8 0.358 6.043 7.117 1.00 1.00 O ATOM 98 CB ASP A 8 0.297 8.749 7.439 1.00 1.00 C ATOM 99 CG ASP A 8 0.859 10.005 6.801 1.00 1.00 C ATOM 100 OD1 ASP A 8 0.084 10.734 6.146 1.00 1.00 O ATOM 101 OD2 ASP A 8 2.071 10.259 6.956 1.00 1.00 O ATOM 0 H ASP A 8 -2.771 8.747 6.462 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.740 8.524 5.576 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.122 8.996 8.414 1.00 1.00 H new ATOM 0 HB3 ASP A 8 1.106 8.039 7.611 1.00 1.00 H new ATOM 106 N CYS A 9 -1.318 5.934 5.621 1.00 1.00 N ATOM 107 CA CYS A 9 -1.191 4.498 5.409 1.00 1.00 C ATOM 108 C CYS A 9 -0.336 4.196 4.192 1.00 1.00 C ATOM 109 O CYS A 9 0.772 3.675 4.304 1.00 1.00 O ATOM 110 CB CYS A 9 -2.560 3.867 5.233 1.00 1.00 C ATOM 111 SG CYS A 9 -2.652 2.119 5.737 1.00 1.00 S ATOM 0 H CYS A 9 -2.056 6.376 5.073 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.706 4.076 6.289 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.287 4.438 5.811 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.852 3.947 4.186 1.00 1.00 H new ATOM 116 N TYR A 10 -0.866 4.533 3.029 1.00 1.00 N ATOM 117 CA TYR A 10 -0.166 4.306 1.772 1.00 1.00 C ATOM 118 C TYR A 10 1.235 4.919 1.803 1.00 1.00 C ATOM 119 O TYR A 10 2.106 4.524 1.034 1.00 1.00 O ATOM 120 CB TYR A 10 -0.986 4.893 0.614 1.00 1.00 C ATOM 121 CG TYR A 10 -0.161 5.535 -0.483 1.00 1.00 C ATOM 122 CD1 TYR A 10 0.388 4.773 -1.506 1.00 1.00 C ATOM 123 CD2 TYR A 10 0.068 6.906 -0.490 1.00 1.00 C ATOM 124 CE1 TYR A 10 1.142 5.359 -2.506 1.00 1.00 C ATOM 125 CE2 TYR A 10 0.820 7.498 -1.486 1.00 1.00 C ATOM 126 CZ TYR A 10 1.354 6.721 -2.491 1.00 1.00 C ATOM 127 OH TYR A 10 2.104 7.308 -3.484 1.00 1.00 O ATOM 0 H TYR A 10 -1.783 4.967 2.927 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.053 3.232 1.624 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.592 4.100 0.177 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.675 5.637 1.015 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.223 3.706 -1.521 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.349 7.518 0.296 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.563 4.753 -3.295 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.989 8.565 -1.477 1.00 1.00 H new ATOM 0 HH TYR A 10 1.792 8.225 -3.631 1.00 1.00 H new ATOM 137 N ALA A 11 1.441 5.893 2.687 1.00 1.00 N ATOM 138 CA ALA A 11 2.735 6.563 2.794 1.00 1.00 C ATOM 139 C ALA A 11 3.815 5.656 3.387 1.00 1.00 C ATOM 140 O ALA A 11 4.770 5.282 2.698 1.00 1.00 O ATOM 141 CB ALA A 11 2.601 7.839 3.613 1.00 1.00 C ATOM 0 H ALA A 11 0.732 6.234 3.336 1.00 1.00 H new ATOM 0 HA ALA A 11 3.053 6.816 1.782 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.572 8.329 3.685 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.892 8.510 3.128 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.243 7.594 4.613 1.00 1.00 H new ATOM 147 N PRO A 12 3.691 5.292 4.680 1.00 1.00 N ATOM 148 CA PRO A 12 4.666 4.437 5.361 1.00 1.00 C ATOM 149 C PRO A 12 5.060 3.229 4.523 1.00 1.00 C ATOM 150 O PRO A 12 6.185 2.738 4.615 1.00 1.00 O ATOM 151 CB PRO A 12 3.946 3.995 6.646 1.00 1.00 C ATOM 152 CG PRO A 12 2.550 4.522 6.539 1.00 1.00 C ATOM 153 CD PRO A 12 2.602 5.678 5.581 1.00 1.00 C ATOM 0 HA PRO A 12 5.599 4.967 5.553 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.947 2.909 6.740 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.446 4.392 7.530 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.871 3.750 6.178 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.181 4.842 7.513 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.660 5.806 5.048 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.811 6.619 6.091 1.00 1.00 H new ATOM 161 N CYS A 13 4.130 2.757 3.703 1.00 1.00 N ATOM 162 CA CYS A 13 4.390 1.610 2.848 1.00 1.00 C ATOM 163 C CYS A 13 4.934 2.042 1.499 1.00 1.00 C ATOM 164 O CYS A 13 5.936 1.511 1.037 1.00 1.00 O ATOM 165 CB CYS A 13 3.132 0.785 2.654 1.00 1.00 C ATOM 166 SG CYS A 13 3.359 -0.997 2.967 1.00 1.00 S ATOM 0 H CYS A 13 3.193 3.150 3.613 1.00 1.00 H new ATOM 0 HA CYS A 13 5.142 0.997 3.345 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.355 1.164 3.318 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.774 0.922 1.634 1.00 1.00 H new ATOM 171 N ARG A 14 4.272 3.013 0.872 1.00 1.00 N ATOM 172 CA ARG A 14 4.702 3.512 -0.433 1.00 1.00 C ATOM 173 C ARG A 14 6.213 3.665 -0.469 1.00 1.00 C ATOM 174 O ARG A 14 6.848 3.463 -1.504 1.00 1.00 O ATOM 175 CB ARG A 14 4.024 4.851 -0.752 1.00 1.00 C ATOM 176 CG ARG A 14 4.643 5.593 -1.927 1.00 1.00 C ATOM 177 CD ARG A 14 5.495 6.765 -1.463 1.00 1.00 C ATOM 178 NE ARG A 14 5.519 7.848 -2.443 1.00 1.00 N ATOM 179 CZ ARG A 14 4.551 8.753 -2.572 1.00 1.00 C ATOM 180 NH1 ARG A 14 3.481 8.708 -1.790 1.00 1.00 N ATOM 181 NH2 ARG A 14 4.653 9.706 -3.489 1.00 1.00 N ATOM 0 H ARG A 14 3.439 3.468 1.245 1.00 1.00 H new ATOM 0 HA ARG A 14 4.405 2.787 -1.191 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.970 4.672 -0.963 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.068 5.488 0.131 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.256 4.906 -2.510 1.00 1.00 H new ATOM 0 HG3 ARG A 14 3.854 5.955 -2.586 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.108 7.142 -0.516 1.00 1.00 H new ATOM 0 HD3 ARG A 14 6.513 6.422 -1.277 1.00 1.00 H new ATOM 0 HE ARG A 14 6.325 7.915 -3.065 1.00 1.00 H new ATOM 0 HH11 ARG A 14 3.396 7.977 -1.084 1.00 1.00 H new ATOM 0 HH12 ARG A 14 2.743 9.405 -1.894 1.00 1.00 H new ATOM 0 HH21 ARG A 14 5.473 9.745 -4.095 1.00 1.00 H new ATOM 0 HH22 ARG A 14 3.912 10.400 -3.588 1.00 1.00 H new ATOM 195 N LYS A 15 6.783 4.001 0.679 1.00 1.00 N ATOM 196 CA LYS A 15 8.223 4.155 0.785 1.00 1.00 C ATOM 197 C LYS A 15 8.918 2.841 0.434 1.00 1.00 C ATOM 198 O LYS A 15 9.774 2.795 -0.451 1.00 1.00 O ATOM 199 CB LYS A 15 8.611 4.596 2.199 1.00 1.00 C ATOM 200 CG LYS A 15 9.508 5.823 2.229 1.00 1.00 C ATOM 201 CD LYS A 15 9.290 6.642 3.490 1.00 1.00 C ATOM 202 CE LYS A 15 9.533 8.122 3.243 1.00 1.00 C ATOM 203 NZ LYS A 15 8.666 8.978 4.100 1.00 1.00 N ATOM 0 H LYS A 15 6.272 4.171 1.545 1.00 1.00 H new ATOM 0 HA LYS A 15 8.544 4.924 0.082 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.704 4.805 2.767 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.119 3.772 2.701 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.552 5.514 2.171 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.310 6.441 1.354 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.271 6.495 3.849 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.959 6.289 4.275 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.580 8.355 3.438 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.345 8.351 2.194 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.862 9.980 3.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.667 8.774 3.896 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.863 8.779 5.102 1.00 1.00 H new ATOM 217 N GLN A 16 8.537 1.774 1.132 1.00 1.00 N ATOM 218 CA GLN A 16 9.116 0.453 0.896 1.00 1.00 C ATOM 219 C GLN A 16 8.657 -0.139 -0.439 1.00 1.00 C ATOM 220 O GLN A 16 9.457 -0.695 -1.192 1.00 1.00 O ATOM 221 CB GLN A 16 8.745 -0.496 2.037 1.00 1.00 C ATOM 222 CG GLN A 16 9.320 -0.084 3.381 1.00 1.00 C ATOM 223 CD GLN A 16 8.389 -0.401 4.536 1.00 1.00 C ATOM 224 OE1 GLN A 16 7.930 0.497 5.242 1.00 1.00 O ATOM 225 NE2 GLN A 16 8.105 -1.683 4.733 1.00 1.00 N ATOM 0 H GLN A 16 7.829 1.798 1.866 1.00 1.00 H new ATOM 0 HA GLN A 16 10.199 0.572 0.855 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.659 -0.549 2.116 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.096 -1.499 1.793 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.272 -0.593 3.536 1.00 1.00 H new ATOM 0 HG3 GLN A 16 9.528 0.986 3.370 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.508 -2.394 4.123 1.00 1.00 H new ATOM 0 HE22 GLN A 16 7.484 -1.957 5.494 1.00 1.00 H new ATOM 234 N THR A 17 7.360 -0.031 -0.712 1.00 1.00 N ATOM 235 CA THR A 17 6.773 -0.567 -1.933 1.00 1.00 C ATOM 236 C THR A 17 7.202 0.223 -3.158 1.00 1.00 C ATOM 237 O THR A 17 7.847 -0.309 -4.063 1.00 1.00 O ATOM 238 CB THR A 17 5.247 -0.556 -1.816 1.00 1.00 C ATOM 239 OG1 THR A 17 4.839 -1.038 -0.548 1.00 1.00 O ATOM 240 CG2 THR A 17 4.557 -1.393 -2.868 1.00 1.00 C ATOM 0 H THR A 17 6.690 0.429 -0.095 1.00 1.00 H new ATOM 0 HA THR A 17 7.129 -1.590 -2.057 1.00 1.00 H new ATOM 0 HB THR A 17 4.956 0.485 -1.957 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.868 -1.173 -0.546 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.478 -1.340 -2.725 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.811 -1.015 -3.858 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.884 -2.429 -2.780 1.00 1.00 H new ATOM 248 N GLY A 18 6.830 1.491 -3.183 1.00 1.00 N ATOM 249 CA GLY A 18 7.164 2.340 -4.292 1.00 1.00 C ATOM 250 C GLY A 18 5.945 2.933 -4.959 1.00 1.00 C ATOM 251 O GLY A 18 5.248 3.761 -4.374 1.00 1.00 O ATOM 0 H GLY A 18 6.296 1.947 -2.443 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.812 3.145 -3.946 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.732 1.767 -5.025 1.00 1.00 H new ATOM 255 N CYS A 19 5.710 2.509 -6.194 1.00 1.00 N ATOM 256 CA CYS A 19 4.588 2.973 -7.006 1.00 1.00 C ATOM 257 C CYS A 19 3.426 3.528 -6.171 1.00 1.00 C ATOM 258 O CYS A 19 3.095 2.989 -5.115 1.00 1.00 O ATOM 259 CB CYS A 19 4.099 1.868 -7.908 1.00 1.00 C ATOM 260 SG CYS A 19 4.052 0.210 -7.148 1.00 1.00 S ATOM 0 H CYS A 19 6.300 1.825 -6.668 1.00 1.00 H new ATOM 0 HA CYS A 19 4.964 3.800 -7.608 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.097 2.120 -8.254 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.740 1.829 -8.789 1.00 1.00 H new ATOM 265 N PRO A 20 2.799 4.629 -6.635 1.00 1.00 N ATOM 266 CA PRO A 20 1.681 5.276 -5.925 1.00 1.00 C ATOM 267 C PRO A 20 0.483 4.356 -5.682 1.00 1.00 C ATOM 268 O PRO A 20 -0.428 4.708 -4.933 1.00 1.00 O ATOM 269 CB PRO A 20 1.276 6.423 -6.857 1.00 1.00 C ATOM 270 CG PRO A 20 2.475 6.676 -7.702 1.00 1.00 C ATOM 271 CD PRO A 20 3.140 5.342 -7.879 1.00 1.00 C ATOM 0 HA PRO A 20 1.990 5.589 -4.928 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.414 6.151 -7.466 1.00 1.00 H new ATOM 0 HB3 PRO A 20 0.998 7.312 -6.291 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.192 7.103 -8.664 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.148 7.388 -7.223 1.00 1.00 H new ATOM 0 HD2 PRO A 20 2.765 4.819 -8.759 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.218 5.443 -8.003 1.00 1.00 H new ATOM 279 N TYR A 21 0.472 3.190 -6.318 1.00 1.00 N ATOM 280 CA TYR A 21 -0.619 2.254 -6.170 1.00 1.00 C ATOM 281 C TYR A 21 -0.643 1.642 -4.773 1.00 1.00 C ATOM 282 O TYR A 21 0.299 1.797 -3.996 1.00 1.00 O ATOM 283 CB TYR A 21 -0.494 1.153 -7.220 1.00 1.00 C ATOM 284 CG TYR A 21 0.277 1.545 -8.466 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.048 2.762 -9.094 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.229 0.694 -9.013 1.00 1.00 C ATOM 287 CE1 TYR A 21 0.746 3.121 -10.232 1.00 1.00 C ATOM 288 CE2 TYR A 21 1.932 1.045 -10.150 1.00 1.00 C ATOM 289 CZ TYR A 21 1.687 2.260 -10.755 1.00 1.00 C ATOM 290 OH TYR A 21 2.384 2.613 -11.888 1.00 1.00 O ATOM 0 H TYR A 21 1.214 2.876 -6.943 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.554 2.795 -6.313 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.007 0.290 -6.765 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.495 0.836 -7.514 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.688 3.440 -8.687 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.423 -0.258 -8.542 1.00 1.00 H new ATOM 0 HE1 TYR A 21 0.555 4.071 -10.709 1.00 1.00 H new ATOM 0 HE2 TYR A 21 2.669 0.372 -10.562 1.00 1.00 H new ATOM 0 HH TYR A 21 3.009 1.896 -12.124 1.00 1.00 H new ATOM 300 N GLY A 22 -1.737 0.950 -4.470 1.00 1.00 N ATOM 301 CA GLY A 22 -1.895 0.312 -3.169 1.00 1.00 C ATOM 302 C GLY A 22 -3.096 -0.611 -3.127 1.00 1.00 C ATOM 303 O GLY A 22 -4.017 -0.466 -3.932 1.00 1.00 O ATOM 0 H GLY A 22 -2.524 0.817 -5.105 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.995 -0.255 -2.932 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.000 1.078 -2.401 1.00 1.00 H new ATOM 307 N LYS A 23 -3.109 -1.553 -2.184 1.00 1.00 N ATOM 308 CA LYS A 23 -4.234 -2.471 -2.060 1.00 1.00 C ATOM 309 C LYS A 23 -5.072 -2.114 -0.837 1.00 1.00 C ATOM 310 O LYS A 23 -5.780 -2.955 -0.284 1.00 1.00 O ATOM 311 CB LYS A 23 -3.742 -3.918 -1.962 1.00 1.00 C ATOM 312 CG LYS A 23 -4.574 -4.898 -2.772 1.00 1.00 C ATOM 313 CD LYS A 23 -4.545 -4.565 -4.254 1.00 1.00 C ATOM 314 CE LYS A 23 -5.817 -3.855 -4.691 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.540 -2.780 -5.683 1.00 1.00 N ATOM 0 H LYS A 23 -2.362 -1.697 -1.504 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.855 -2.379 -2.951 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.707 -3.965 -2.301 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.749 -4.226 -0.916 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.198 -5.909 -2.618 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.604 -4.883 -2.415 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.683 -3.934 -4.469 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.422 -5.481 -4.831 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.507 -4.580 -5.124 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.311 -3.426 -3.819 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.436 -2.448 -6.094 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.060 -1.987 -5.211 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.930 -3.153 -6.438 1.00 1.00 H new ATOM 329 N CYS A 24 -4.971 -0.855 -0.417 1.00 1.00 N ATOM 330 CA CYS A 24 -5.701 -0.370 0.744 1.00 1.00 C ATOM 331 C CYS A 24 -7.169 -0.125 0.410 1.00 1.00 C ATOM 332 O CYS A 24 -7.554 0.961 -0.024 1.00 1.00 O ATOM 333 CB CYS A 24 -5.043 0.910 1.274 1.00 1.00 C ATOM 334 SG CYS A 24 -5.082 2.316 0.113 1.00 1.00 S ATOM 0 H CYS A 24 -4.387 -0.152 -0.869 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.665 -1.135 1.520 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.541 1.204 2.198 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.005 0.692 1.527 1.00 1.00 H new ATOM 339 N MET A 25 -7.986 -1.148 0.621 1.00 1.00 N ATOM 340 CA MET A 25 -9.416 -1.055 0.352 1.00 1.00 C ATOM 341 C MET A 25 -10.136 -0.389 1.514 1.00 1.00 C ATOM 342 O MET A 25 -9.752 -0.552 2.672 1.00 1.00 O ATOM 343 CB MET A 25 -10.003 -2.445 0.096 1.00 1.00 C ATOM 344 CG MET A 25 -9.922 -3.370 1.300 1.00 1.00 C ATOM 345 SD MET A 25 -8.518 -4.499 1.216 1.00 1.00 S ATOM 346 CE MET A 25 -9.337 -6.021 0.747 1.00 1.00 C ATOM 0 H MET A 25 -7.683 -2.054 0.978 1.00 1.00 H new ATOM 0 HA MET A 25 -9.557 -0.445 -0.540 1.00 1.00 H new ATOM 0 HB2 MET A 25 -11.046 -2.341 -0.202 1.00 1.00 H new ATOM 0 HB3 MET A 25 -9.477 -2.904 -0.741 1.00 1.00 H new ATOM 0 HG2 MET A 25 -9.848 -2.772 2.208 1.00 1.00 H new ATOM 0 HG3 MET A 25 -10.844 -3.947 1.372 1.00 1.00 H new ATOM 0 HE1 MET A 25 -8.599 -6.818 0.655 1.00 1.00 H new ATOM 0 HE2 MET A 25 -10.068 -6.290 1.509 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.843 -5.882 -0.208 1.00 1.00 H new ATOM 356 N ASN A 26 -11.182 0.364 1.196 1.00 1.00 N ATOM 357 CA ASN A 26 -11.959 1.062 2.220 1.00 1.00 C ATOM 358 C ASN A 26 -12.299 0.126 3.374 1.00 1.00 C ATOM 359 O ASN A 26 -12.838 -0.962 3.169 1.00 1.00 O ATOM 360 CB ASN A 26 -13.251 1.646 1.642 1.00 1.00 C ATOM 361 CG ASN A 26 -13.099 2.128 0.211 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.806 1.344 -0.692 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.300 3.422 -0.003 1.00 1.00 N ATOM 0 H ASN A 26 -11.513 0.508 0.242 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.341 1.881 2.590 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.035 0.889 1.683 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.578 2.478 2.266 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.213 3.803 -0.945 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.541 4.036 0.775 1.00 1.00 H new ATOM 370 N ARG A 27 -11.967 0.554 4.583 1.00 1.00 N ATOM 371 CA ARG A 27 -12.218 -0.238 5.781 1.00 1.00 C ATOM 372 C ARG A 27 -11.253 -1.413 5.853 1.00 1.00 C ATOM 373 O ARG A 27 -11.560 -2.454 6.433 1.00 1.00 O ATOM 374 CB ARG A 27 -13.665 -0.738 5.810 1.00 1.00 C ATOM 375 CG ARG A 27 -14.341 -0.557 7.159 1.00 1.00 C ATOM 376 CD ARG A 27 -14.774 -1.889 7.752 1.00 1.00 C ATOM 377 NE ARG A 27 -15.882 -1.735 8.692 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.662 -2.738 9.089 1.00 1.00 C ATOM 379 NH1 ARG A 27 -16.459 -3.968 8.631 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.647 -2.512 9.947 1.00 1.00 N ATOM 0 H ARG A 27 -11.519 1.453 4.762 1.00 1.00 H new ATOM 0 HA ARG A 27 -12.058 0.401 6.650 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.240 -0.208 5.050 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.682 -1.795 5.543 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.657 -0.058 7.845 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -15.210 0.092 7.047 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.071 -2.564 6.949 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.928 -2.351 8.261 1.00 1.00 H new ATOM 0 HE ARG A 27 -16.069 -0.805 9.066 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.702 -4.148 7.971 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -17.060 -4.732 8.939 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.807 -1.570 10.303 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -18.245 -3.280 10.251 1.00 1.00 H new ATOM 394 N LYS A 28 -10.080 -1.230 5.255 1.00 1.00 N ATOM 395 CA LYS A 28 -9.049 -2.267 5.241 1.00 1.00 C ATOM 396 C LYS A 28 -7.868 -1.854 4.367 1.00 1.00 C ATOM 397 O LYS A 28 -7.865 -2.085 3.158 1.00 1.00 O ATOM 398 CB LYS A 28 -9.625 -3.597 4.744 1.00 1.00 C ATOM 399 CG LYS A 28 -9.317 -4.773 5.656 1.00 1.00 C ATOM 400 CD LYS A 28 -9.973 -4.609 7.017 1.00 1.00 C ATOM 401 CE LYS A 28 -9.607 -5.751 7.952 1.00 1.00 C ATOM 402 NZ LYS A 28 -10.737 -6.117 8.850 1.00 1.00 N ATOM 0 H LYS A 28 -9.817 -0.371 4.772 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.695 -2.396 6.264 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.706 -3.500 4.643 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.229 -3.806 3.750 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.665 -5.696 5.192 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -8.238 -4.866 5.780 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -9.664 -3.662 7.459 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -11.056 -4.567 6.898 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.313 -6.621 7.365 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -8.743 -5.466 8.553 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -10.447 -6.899 9.471 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -11.001 -5.294 9.429 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -11.553 -6.414 8.278 1.00 1.00 H new ATOM 416 N CYS A 29 -6.867 -1.245 4.992 1.00 1.00 N ATOM 417 CA CYS A 29 -5.677 -0.800 4.284 1.00 1.00 C ATOM 418 C CYS A 29 -4.820 -1.980 3.852 1.00 1.00 C ATOM 419 O CYS A 29 -4.980 -3.093 4.354 1.00 1.00 O ATOM 420 CB CYS A 29 -4.858 0.127 5.165 1.00 1.00 C ATOM 421 SG CYS A 29 -3.744 1.248 4.261 1.00 1.00 S ATOM 0 H CYS A 29 -6.858 -1.048 5.993 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.001 -0.263 3.392 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.538 0.724 5.772 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.265 -0.477 5.852 1.00 1.00 H new ATOM 426 N LYS A 30 -3.900 -1.727 2.924 1.00 1.00 N ATOM 427 CA LYS A 30 -3.005 -2.764 2.428 1.00 1.00 C ATOM 428 C LYS A 30 -2.248 -2.289 1.197 1.00 1.00 C ATOM 429 O LYS A 30 -2.640 -2.568 0.073 1.00 1.00 O ATOM 430 CB LYS A 30 -3.778 -4.046 2.103 1.00 1.00 C ATOM 431 CG LYS A 30 -3.609 -5.139 3.146 1.00 1.00 C ATOM 432 CD LYS A 30 -2.463 -6.073 2.792 1.00 1.00 C ATOM 433 CE LYS A 30 -2.426 -7.282 3.712 1.00 1.00 C ATOM 434 NZ LYS A 30 -3.081 -8.469 3.097 1.00 1.00 N ATOM 0 H LYS A 30 -3.756 -0.810 2.501 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.285 -2.981 3.217 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.837 -3.807 2.007 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.448 -4.424 1.136 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.424 -4.688 4.121 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.533 -5.711 3.229 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.568 -6.404 1.759 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.518 -5.534 2.860 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.391 -7.523 3.953 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.923 -7.039 4.651 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.034 -9.272 3.756 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.076 -8.248 2.890 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.591 -8.717 2.214 1.00 1.00 H new ATOM 448 N CYS A 31 -1.155 -1.580 1.438 1.00 1.00 N ATOM 449 CA CYS A 31 -0.290 -1.052 0.372 1.00 1.00 C ATOM 450 C CYS A 31 -0.161 -2.003 -0.804 1.00 1.00 C ATOM 451 O CYS A 31 -0.648 -3.131 -0.792 1.00 1.00 O ATOM 452 CB CYS A 31 1.100 -0.730 0.932 1.00 1.00 C ATOM 453 SG CYS A 31 1.675 -1.871 2.235 1.00 1.00 S ATOM 0 H CYS A 31 -0.835 -1.349 2.379 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.764 -0.143 0.002 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.819 -0.742 0.113 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.090 0.284 1.333 1.00 1.00 H new ATOM 458 N ASN A 32 0.469 -1.497 -1.837 1.00 1.00 N ATOM 459 CA ASN A 32 0.676 -2.237 -3.068 1.00 1.00 C ATOM 460 C ASN A 32 1.891 -3.152 -2.979 1.00 1.00 C ATOM 461 O ASN A 32 2.599 -3.179 -1.973 1.00 1.00 O ATOM 462 CB ASN A 32 0.877 -1.255 -4.202 1.00 1.00 C ATOM 463 CG ASN A 32 0.440 -1.802 -5.547 1.00 1.00 C ATOM 464 OD1 ASN A 32 -0.752 -1.994 -5.794 1.00 1.00 O ATOM 465 ND2 ASN A 32 1.402 -2.054 -6.425 1.00 1.00 N ATOM 0 H ASN A 32 0.857 -0.554 -1.851 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.202 -2.859 -3.243 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.319 -0.343 -3.988 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.930 -0.979 -4.253 1.00 1.00 H new ATOM 0 HD21 ASN A 32 1.167 -2.422 -7.347 1.00 1.00 H new ATOM 0 HD22 ASN A 32 2.376 -1.880 -6.178 1.00 1.00 H new ATOM 472 N ARG A 33 2.128 -3.878 -4.062 1.00 1.00 N ATOM 473 CA ARG A 33 3.264 -4.785 -4.158 1.00 1.00 C ATOM 474 C ARG A 33 4.010 -4.532 -5.458 1.00 1.00 C ATOM 475 O ARG A 33 3.736 -5.157 -6.483 1.00 1.00 O ATOM 476 CB ARG A 33 2.803 -6.241 -4.083 1.00 1.00 C ATOM 477 CG ARG A 33 2.720 -6.782 -2.664 1.00 1.00 C ATOM 478 CD ARG A 33 4.083 -6.786 -1.990 1.00 1.00 C ATOM 479 NE ARG A 33 4.157 -7.772 -0.914 1.00 1.00 N ATOM 480 CZ ARG A 33 4.332 -9.076 -1.114 1.00 1.00 C ATOM 481 NH1 ARG A 33 4.450 -9.556 -2.346 1.00 1.00 N ATOM 482 NH2 ARG A 33 4.389 -9.903 -0.079 1.00 1.00 N ATOM 0 H ARG A 33 1.541 -3.856 -4.896 1.00 1.00 H new ATOM 0 HA ARG A 33 3.934 -4.600 -3.318 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.824 -6.328 -4.554 1.00 1.00 H new ATOM 0 HB3 ARG A 33 3.490 -6.861 -4.659 1.00 1.00 H new ATOM 0 HG2 ARG A 33 2.027 -6.175 -2.082 1.00 1.00 H new ATOM 0 HG3 ARG A 33 2.319 -7.795 -2.682 1.00 1.00 H new ATOM 0 HD2 ARG A 33 4.854 -6.999 -2.731 1.00 1.00 H new ATOM 0 HD3 ARG A 33 4.292 -5.794 -1.589 1.00 1.00 H new ATOM 0 HE ARG A 33 4.069 -7.441 0.047 1.00 1.00 H new ATOM 0 HH11 ARG A 33 4.407 -8.924 -3.146 1.00 1.00 H new ATOM 0 HH12 ARG A 33 4.584 -10.556 -2.493 1.00 1.00 H new ATOM 0 HH21 ARG A 33 4.299 -9.540 0.870 1.00 1.00 H new ATOM 0 HH22 ARG A 33 4.523 -10.903 -0.232 1.00 1.00 H new ATOM 496 N CYS A 34 4.941 -3.591 -5.406 1.00 1.00 N ATOM 497 CA CYS A 34 5.725 -3.213 -6.565 1.00 1.00 C ATOM 498 C CYS A 34 6.910 -4.152 -6.769 1.00 1.00 C ATOM 499 O CYS A 34 6.789 -5.088 -7.586 1.00 1.00 O ATOM 500 CB CYS A 34 6.198 -1.785 -6.389 1.00 1.00 C ATOM 501 SG CYS A 34 5.776 -0.670 -7.767 1.00 1.00 S ATOM 502 OXT CYS A 34 7.950 -3.941 -6.109 1.00 1.00 O ATOM 0 H CYS A 34 5.171 -3.071 -4.559 1.00 1.00 H new ATOM 0 HA CYS A 34 5.101 -3.289 -7.455 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.769 -1.385 -5.471 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.280 -1.788 -6.260 1.00 1.00 H new TER 507 CYS A 34